******************************************************************************* ** Site#: 24072 For non-commercial use only Version 18.184L 64BITS ** ******************************************************************************* ** Cite this program as: MOPAC2016, Version: 18.184L, James J. P. Stewart, ** ** Stewart Computational Chemistry, web: HTTP://OpenMOPAC.net. Days left: 281** ******************************************************************************* ** ** ** MOPAC2016 ** ** ** ******************************************************************************* PM6 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Tue Sep 25 09:38:35 2018 * * PM6 - The PM6 Hamiltonian to be used * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * RELSCF - DEFAULT SCF CRITERION MULTIPLIED BY 0.0010 * (DEFAULT SCF CRITERION = 0.00010) ******************************************************************************* PM6 RELSCF=0.001 ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 1.68310000 * -0.95440000 * 0.02390000 * 2 C -1.19310000 * 0.24350000 * -0.39800000 * 3 H -1.22990000 * 0.47070000 * -1.46520000 * 4 C -2.11330000 * -0.57170000 * 0.11800000 * 5 C -0.07290000 * 0.89550000 * 0.36600000 * 6 C 1.32930000 * 0.52370000 * -0.16050000 * 7 H 0.96460000 * -1.60170000 * -0.48840000 * 8 H -2.11730000 * -0.82960000 * 1.17460000 * 9 H -2.89940000 * -1.00730000 * -0.49170000 * 10 H -0.15010000 * 0.63280000 * 1.42900000 * 11 H -0.18740000 * 1.98730000 * 0.30350000 * 12 H 2.07230000 * 1.14680000 * 0.35260000 * 13 H 1.39350000 * 0.78810000 * -1.22480000 * 14 H 2.67990000 * -1.17560000 * -0.37100000 * 15 H 1.67600000 * -1.23100000 * 1.08460000 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 1.6831 -0.9544 0.0239 2 C -1.1931 0.2435 -0.3980 3 H -1.2299 0.4707 -1.4652 4 C -2.1133 -0.5717 0.1180 5 C -0.0729 0.8955 0.3660 6 C 1.3293 0.5237 -0.1605 7 H 0.9646 -1.6017 -0.4884 8 H -2.1173 -0.8296 1.1746 9 H -2.8994 -1.0073 -0.4917 10 H -0.1501 0.6328 1.4290 11 H -0.1874 1.9873 0.3035 12 H 2.0723 1.1468 0.3526 13 H 1.3935 0.7881 -1.2248 14 H 2.6799 -1.1756 -0.3710 15 H 1.6760 -1.2310 1.0846 General Reference for PM6: "Optimization of Parameters for Semiempirical Methods V: Modification of NDDO Approximations and Application to 70 Elements", J. J. P. Stewart, J. Mol. Mod., 13, 1173-1213 (2007) URL: http://www.springerlink.com/content/ar33482301010477/fulltext.pdf Empirical Formula: C5 H10 = 15 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 15 Geometry optimization using EF SCF CRITERION = 0.1000E-06 DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.242 TIME LEFT: 2.00D GRAD.: 25.173 HEAT: -2.655997 CYCLE: 2 TIME: 0.023 TIME LEFT: 2.00D GRAD.: 25.098 HEAT: -2.901337 CYCLE: 3 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 22.060 HEAT: -3.065519 CYCLE: 4 TIME: 0.062 TIME LEFT: 2.00D GRAD.: 13.467 HEAT: -3.154434 CYCLE: 5 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 11.572 HEAT: -3.187789 CYCLE: 6 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 10.632 HEAT: -3.227754 CYCLE: 7 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 8.042 HEAT: -3.252753 CYCLE: 8 TIME: 0.035 TIME LEFT: 2.00D GRAD.: 4.291 HEAT: -3.277353 CYCLE: 9 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 5.988 HEAT: -3.284064 CYCLE: 10 TIME: 0.027 TIME LEFT: 2.00D GRAD.: 4.609 HEAT: -3.301648 CYCLE: 11 TIME: 0.059 TIME LEFT: 2.00D GRAD.: 5.672 HEAT: -3.311175 CYCLE: 12 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 4.191 HEAT: -3.325105 CYCLE: 13 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 4.932 HEAT: -3.336724 CYCLE: 14 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 3.752 HEAT: -3.347012 CYCLE: 15 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 3.040 HEAT: -3.358806 CYCLE: 16 TIME: 0.012 TIME LEFT: 2.00D GRAD.: 1.995 HEAT: -3.366037 CYCLE: 17 TIME: 0.016 TIME LEFT: 2.00D GRAD.: 4.113 HEAT: -3.368411 CYCLE: 18 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 3.044 HEAT: -3.373210 CYCLE: 19 TIME: 0.020 TIME LEFT: 2.00D GRAD.: 1.309 HEAT: -3.377615 CYCLE: 20 TIME: 0.059 TIME LEFT: 2.00D GRAD.: 0.888 HEAT: -3.379445 GRADIENT = 0.88825 IS LESS THAN CUTOFF = 1.00000 ------------------------------------------------------------------------------- PM6 RELSCF=0.001 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED PM6 CALCULATION MOPAC2016 (Version: 18.184L) Tue Sep 25 09:38:36 2018 No. of days remaining = 281 FINAL HEAT OF FORMATION = -3.37944 KCAL/MOL = -14.13960 KJ/MOL TOTAL ENERGY = -748.27010 EV ELECTRONIC ENERGY = -3119.20817 EV POINT GROUP: C1 CORE-CORE REPULSION = 2370.93807 EV COSMO AREA = 128.71 SQUARE ANGSTROMS COSMO VOLUME = 117.79 CUBIC ANGSTROMS GRADIENT NORM = 0.88825 = 0.22935 PER ATOM IONIZATION POTENTIAL = 9.999395 EV HOMO LUMO ENERGIES (EV) = -9.999 1.352 NO. OF FILLED LEVELS = 15 MOLECULAR WEIGHT = 70.1340 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 14 H 9 5.56209 H 11 H 7 3.64228 H 3 H 8 2.89595 SCF CALCULATIONS = 25 WALL-CLOCK TIME = 0.867 SECONDS COMPUTATION TIME = 2.215 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 C 1.66713556 * -0.94391754 * 0.03098112 * 2 C -1.17386004 * 0.23674649 * -0.41592086 * 3 H -1.16788089 * 0.47494043 * -1.48116790 * 4 C -2.09813200 * -0.55974500 * 0.11686241 * 5 C -0.07321477 * 0.87984874 * 0.37630052 * 6 C 1.31793988 * 0.52819099 * -0.17465561 * 7 H 0.94507715 * -1.59813373 * -0.47322434 * 8 H -2.12468389 * -0.83022358 * 1.16224818 * 9 H -2.89807709 * -1.00595751 * -0.45422766 * 10 H -0.13045387 * 0.59371850 * 1.44624144 * 11 H -0.21581150 * 1.98087110 * 0.35787689 * 12 H 2.07566313 * 1.16397972 * 0.32486072 * 13 H 1.37410962 * 0.77953456 * -1.25196681 * 14 H 2.66064149 * -1.17797299 * -0.36521086 * 15 H 1.66025000 * -1.21587266 * 1.09242512 * CARTESIAN COORDINATES 1 C 1.667135563 -0.943917535 0.030981120 2 C -1.173860043 0.236746494 -0.415920862 3 H -1.167880894 0.474940427 -1.481167901 4 C -2.098132001 -0.559744999 0.116862406 5 C -0.073214773 0.879848743 0.376300525 6 C 1.317939884 0.528190991 -0.174655606 7 H 0.945077150 -1.598133730 -0.473224338 8 H -2.124683887 -0.830223580 1.162248176 9 H -2.898077094 -1.005957507 -0.454227660 10 H -0.130453874 0.593718497 1.446241440 11 H -0.215811501 1.980871098 0.357876891 12 H 2.075663130 1.163979723 0.324860721 13 H 1.374109625 0.779534565 -1.251966814 14 H 2.660641493 -1.177972987 -0.365210861 15 H 1.660249998 -1.215872662 1.092425120 Empirical Formula: C5 H10 = 15 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -28.56082 -26.38391 -23.82684 -20.65899 -19.38512 -15.71430 -15.51330 -15.07207 -13.78923 -13.28779 -12.30617 -12.13561 -11.71785 -11.35016 -9.99939 1.35181 4.20974 4.38986 4.64165 5.54577 5.68063 5.93325 6.01417 6.17741 6.19809 6.34821 6.48672 6.65174 6.76404 6.98426 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 C -0.461319 4.4613 1.08217 3.37915 2 C -0.056261 4.0563 1.11000 2.94626 3 H 0.128966 0.8710 0.87103 4 C -0.390617 4.3906 1.11737 3.27325 5 C -0.297062 4.2971 1.08662 3.21044 6 C -0.205340 4.2053 1.07971 3.12563 7 H 0.153509 0.8465 0.84649 8 H 0.152467 0.8475 0.84753 9 H 0.150630 0.8494 0.84937 10 H 0.145526 0.8545 0.85447 11 H 0.140962 0.8590 0.85904 12 H 0.123326 0.8767 0.87667 13 H 0.126105 0.8739 0.87390 14 H 0.142142 0.8579 0.85786 15 H 0.146964 0.8530 0.85304 DIPOLE X Y Z TOTAL POINT-CHG. 0.498 0.337 -0.075 0.606 HYBRID -0.030 -0.074 0.074 0.109 SUM 0.468 0.263 -0.001 0.537 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 C 1.08217 1.15783 1.05067 1.17065 2 C 1.11000 0.94663 0.95202 1.04761 3 H 0.87103 4 C 1.11737 1.07382 1.06522 1.13420 5 C 1.08662 0.99543 1.11094 1.10407 6 C 1.07971 1.00702 1.00128 1.11733 7 H 0.84649 8 H 0.84753 9 H 0.84937 10 H 0.85447 11 H 0.85904 12 H 0.87667 13 H 0.87390 14 H 0.85786 15 H 0.85304 ********************** * * * JOB ENDED NORMALLY * * * ********************** TOTAL JOB TIME: 0.87 SECONDS == MOPAC DONE ==